============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 -4.978 -13.362 -12.595 -99.200 -91.000 TYR 13 0.840 -4.035 -16.305 -8.249 -99.200 -91.000 TYR 17 0.840 -14.638 -5.084 -10.545 -99.200 -91.000 HIS 18 0.900 -12.768 -6.051 -3.407 -99.200 -91.000 TYR 19 0.840 -11.354 0.187 -3.313 -99.200 -91.000 TRP 22 1.040 -11.857 -8.422 -11.911 -99.200 -91.000 TRP6 22 1.020 -13.420 -9.608 -10.678 -99.200 -91.000 PHE 30 1.000 -1.303 2.075 0.885 -99.200 -91.000 PHE 31 1.000 -7.234 3.762 -4.106 -99.200 -91.000 HIS 38 0.900 -0.638 18.333 -0.407 -99.200 -91.000 TYR 41 0.840 0.314 8.342 1.031 -99.200 -91.000 TYR 68 0.840 -4.492 8.016 -5.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA25 MET 1 HA -0.01 0.00 0.21 -0.75 4.52 3.97 1hcpA25 MET 1 HB2 -0.02 -0.10 0.04 -0.04 2.15 2.03 1hcpA25 MET 1 HB3 -0.02 0.03 -0.06 -0.04 2.03 1.94 1hcpA25 MET 1 HG2 -0.01 0.02 0.04 -0.04 2.63 2.63 1hcpA25 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1hcpA25 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 1hcpA25 LYS 2 H -0.05 0.08 0.07 -0.55 8.42 7.97 1hcpA25 LYS 2 HA -0.09 0.11 0.44 -0.75 4.32 4.02 1hcpA25 LYS 2 HB2 -0.03 0.09 -0.37 -0.04 1.87 1.52 1hcpA25 LYS 2 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.65 1hcpA25 LYS 2 HG2 -0.08 -0.02 0.14 -0.04 1.46 1.46 1hcpA25 LYS 2 HG3 -0.05 0.04 0.13 -0.04 1.46 1.54 1hcpA25 LYS 2 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1hcpA25 LYS 2 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1hcpA25 LYS 2 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1hcpA25 LYS 2 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1hcpA25 GLU 3 H -0.09 0.10 0.09 -0.55 8.60 8.15 1hcpA25 GLU 3 HA -0.08 0.07 0.44 -0.75 4.29 3.96 1hcpA25 GLU 3 HB2 -0.09 0.05 -0.03 -0.04 2.09 1.98 1hcpA25 GLU 3 HB3 -0.04 -0.03 0.14 -0.04 1.99 2.01 1hcpA25 GLU 3 HG2 -0.05 -0.06 0.11 -0.04 2.34 2.30 1hcpA25 GLU 3 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1hcpA25 THR 4 H -0.08 0.07 0.14 -0.55 8.28 7.86 1hcpA25 THR 4 HA -0.33 0.07 0.56 -0.75 4.39 3.94 1hcpA25 THR 4 HB 0.12 -0.03 0.15 -0.04 4.32 4.51 1hcpA25 THR 4 HG23 0.07 0.06 -0.02 -0.04 1.22 1.29 1hcpA25 ARG 5 H -0.75 0.11 0.17 -0.55 8.46 7.43 1hcpA25 ARG 5 HA -0.90 0.19 0.71 -0.75 4.34 3.58 1hcpA25 ARG 5 HB2 -1.07 -0.06 -0.01 -0.04 1.90 0.72 1hcpA25 ARG 5 HB3 -0.53 0.00 0.12 -0.04 1.80 1.35 1hcpA25 ARG 5 HG2 -1.17 0.07 0.00 -0.04 1.67 0.54 1hcpA25 ARG 5 HG3 -2.08 -0.03 -0.03 -0.04 1.67 -0.51 1hcpA25 ARG 5 HD2 -0.33 -0.00 -0.09 -0.04 3.22 2.76 1hcpA25 ARG 5 HD3 -0.45 0.01 -0.61 -0.04 3.22 2.13 1hcpA25 TYR 6 H -0.17 0.28 0.11 -0.55 8.29 7.95 1hcpA25 TYR 6 HA -0.00 -0.21 0.37 -0.75 4.56 3.96 1hcpA25 TYR 6 HB2 -0.10 0.20 -0.19 -0.04 3.06 2.93 1hcpA25 TYR 6 HB3 -0.22 -0.29 -0.15 -0.04 2.98 2.28 1hcpA25 TYR 6 HD2 -0.36 -0.07 -0.10 -0.04 7.15 6.58 1hcpA25 TYR 6 HE2 -0.07 -0.05 -0.06 -0.04 6.85 6.63 1hcpA25 CYS 7 H 0.13 0.25 0.06 -0.55 8.50 8.40 1hcpA25 CYS 7 HA 0.11 0.21 0.57 -0.75 4.58 4.72 1hcpA25 CYS 7 HB2 0.06 -0.02 0.14 -0.04 2.97 3.11 1hcpA25 CYS 7 HB3 0.03 0.13 -0.33 -0.04 2.97 2.76 1hcpA25 ALA 8 H 0.04 0.05 0.07 -0.55 8.40 8.01 1hcpA25 ALA 8 HA 0.07 0.13 0.32 -0.75 4.34 4.11 1hcpA25 ALA 8 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 1hcpA25 VAL 9 H -0.01 -0.29 -0.51 -0.55 8.24 6.87 1hcpA25 VAL 9 HA -0.01 0.21 0.49 -0.75 4.13 4.06 1hcpA25 VAL 9 HB -0.05 -0.13 -0.18 -0.04 2.12 1.72 1hcpA25 VAL 9 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1hcpA25 VAL 9 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 1hcpA25 CYS 10 H -0.05 -0.07 -0.04 -0.55 8.50 7.79 1hcpA25 CYS 10 HA -0.06 0.10 0.24 -0.75 4.58 4.10 1hcpA25 CYS 10 HB2 -0.11 0.03 -0.02 -0.04 2.97 2.84 1hcpA25 CYS 10 HB3 -0.08 -0.03 0.08 -0.04 2.97 2.89 1hcpA25 ASN 11 H -0.01 -0.15 -0.07 -0.55 8.53 7.75 1hcpA25 ASN 11 HA -0.01 0.42 0.83 -0.75 4.76 5.24 1hcpA25 ASN 11 HB2 0.04 -0.15 0.18 -0.04 2.88 2.90 1hcpA25 ASN 11 HB3 0.04 0.07 0.08 -0.04 2.79 2.94 1hcpA25 ASN 11 HD21 0.04 0.00 0.00 -0.04 7.03 7.03 1hcpA25 ASN 11 HD22 0.01 -0.07 -0.05 -0.04 7.74 7.59 1hcpA25 ASP 12 H 0.06 0.07 0.02 -0.55 8.40 8.01 1hcpA25 ASP 12 HA 0.00 0.23 0.38 -0.75 4.63 4.48 1hcpA25 ASP 12 HB2 -0.08 0.28 -0.29 -0.04 2.71 2.58 1hcpA25 ASP 12 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 1hcpA25 TYR 13 H -0.28 0.20 0.09 -0.55 8.29 7.75 1hcpA25 TYR 13 HA 0.20 0.24 0.44 -0.75 4.56 4.68 1hcpA25 TYR 13 HB2 0.09 -0.08 0.13 -0.04 3.06 3.16 1hcpA25 TYR 13 HB3 0.09 0.11 0.04 -0.04 2.98 3.18 1hcpA25 TYR 13 HD2 0.12 0.02 0.04 -0.04 7.15 7.29 1hcpA25 TYR 13 HE2 0.11 0.01 0.01 -0.04 6.85 6.93 1hcpA25 ALA 14 H 0.16 0.10 0.03 -0.55 8.40 8.14 1hcpA25 ALA 14 HA 0.20 -0.13 0.19 -0.75 4.34 3.84 1hcpA25 ALA 14 HB3 0.32 0.10 -0.47 -0.04 1.41 1.32 1hcpA25 SER 15 H 0.24 0.05 0.19 -0.55 8.46 8.40 1hcpA25 SER 15 HA 0.18 0.15 0.49 -0.75 4.49 4.55 1hcpA25 SER 15 HB2 0.14 -0.10 0.13 -0.04 3.95 4.08 1hcpA25 SER 15 HB3 0.22 0.02 -0.01 -0.04 3.93 4.12 1hcpA25 GLY 16 H 0.31 0.06 -0.48 -0.55 8.43 7.78 1hcpA25 GLY 16 HA2 0.42 0.03 0.19 -0.51 4.01 4.14 1hcpA25 GLY 16 HA3 0.30 0.19 0.58 -0.51 4.01 4.58 1hcpA25 TYR 17 H -0.01 0.17 0.09 -0.55 8.29 7.99 1hcpA25 TYR 17 HA -0.76 0.07 0.63 -0.75 4.56 3.74 1hcpA25 TYR 17 HB2 -0.84 0.02 0.09 -0.04 3.06 2.29 1hcpA25 TYR 17 HB3 -0.39 0.05 0.04 -0.04 2.98 2.64 1hcpA25 TYR 17 HD2 -1.44 0.01 -0.19 -0.04 7.15 5.48 1hcpA25 TYR 17 HE2 -0.76 0.00 -0.14 -0.04 6.85 5.90 1hcpA25 HIS 18 H -0.69 0.08 0.29 -0.55 8.41 7.55 1hcpA25 HIS 18 HA -0.16 0.14 0.50 -0.75 4.63 4.36 1hcpA25 HIS 18 HB2 0.04 -0.01 0.08 -0.04 3.26 3.34 1hcpA25 HIS 18 HB3 -0.02 0.06 0.05 -0.04 3.20 3.24 1hcpA25 HIS 18 HD2 0.05 0.08 -0.52 -0.04 6.97 6.54 1hcpA25 HIS 18 HE1 0.10 0.06 -0.11 -0.04 7.75 7.76 1hcpA25 TYR 19 H -0.51 -0.12 0.23 -0.55 8.29 7.34 1hcpA25 TYR 19 HA -0.07 0.30 0.54 -0.75 4.56 4.57 1hcpA25 TYR 19 HB2 -0.12 -0.09 -0.08 -0.04 3.06 2.73 1hcpA25 TYR 19 HB3 -0.12 0.00 0.12 -0.04 2.98 2.94 1hcpA25 TYR 19 HD2 0.20 -0.10 -0.24 -0.04 7.15 6.97 1hcpA25 TYR 19 HE2 0.19 -0.08 -0.03 -0.04 6.85 6.89 1hcpA25 GLY 20 H -0.44 0.08 0.07 -0.55 8.43 7.59 1hcpA25 GLY 20 HA2 -0.16 -0.01 0.34 -0.51 4.01 3.66 1hcpA25 GLY 20 HA3 -0.11 0.26 0.45 -0.51 4.01 4.09 1hcpA25 VAL 21 H -0.90 -0.21 -0.66 -0.55 8.24 5.93 1hcpA25 VAL 21 HA -0.17 0.14 0.52 -0.75 4.13 3.87 1hcpA25 VAL 21 HB -0.05 -0.09 -0.14 -0.04 2.12 1.80 1hcpA25 VAL 21 HG13 -0.03 0.08 -0.10 -0.04 0.97 0.88 1hcpA25 VAL 21 HG23 -0.14 -0.06 -0.17 -0.04 0.95 0.54 1hcpA25 TRP 22 H 0.16 0.26 0.02 -0.55 7.97 7.87 1hcpA25 TRP 22 HA 0.04 0.09 0.38 -0.75 4.62 4.37 1hcpA25 TRP 22 HB2 0.03 0.13 0.15 -0.04 3.23 3.50 1hcpA25 TRP 22 HB3 0.01 -0.06 -0.09 -0.04 3.23 3.06 1hcpA25 TRP 22 HD1 0.08 0.06 0.03 -0.04 7.22 7.35 1hcpA25 TRP 22 HE1 -0.10 0.07 -0.04 -0.04 10.20 10.08 1hcpA25 TRP 22 HE3 0.06 -0.01 -0.23 -0.04 7.59 7.37 1hcpA25 TRP 22 HZ2 -0.25 0.06 -0.04 -0.04 7.44 7.17 1hcpA25 TRP 22 HZ3 0.03 -0.03 -0.09 -0.04 7.13 7.00 1hcpA25 TRP 22 HH2 -0.07 0.04 -0.03 -0.04 7.19 7.08 1hcpA25 SER 23 H -0.15 0.53 0.35 -0.55 8.46 8.64 1hcpA25 SER 23 HA 0.06 -0.08 0.76 -0.75 4.49 4.47 1hcpA25 SER 23 HB2 0.06 0.10 -0.02 -0.04 3.95 4.05 1hcpA25 SER 23 HB3 -0.07 -0.08 0.03 -0.04 3.93 3.77 1hcpA25 CYS 24 H 0.07 -0.01 0.13 -0.55 8.50 8.15 1hcpA25 CYS 24 HA 0.20 -0.10 0.71 -0.75 4.58 4.63 1hcpA25 CYS 24 HB2 0.09 -0.13 0.22 -0.04 2.97 3.12 1hcpA25 CYS 24 HB3 0.11 0.18 0.08 -0.04 2.97 3.30 1hcpA25 GLU 25 H 0.09 0.16 0.16 -0.55 8.60 8.46 1hcpA25 GLU 25 HA 0.01 0.28 0.65 -0.75 4.29 4.49 1hcpA25 GLU 25 HB2 0.04 0.10 0.13 -0.04 2.09 2.33 1hcpA25 GLU 25 HB3 0.04 -0.17 0.26 -0.04 1.99 2.08 1hcpA25 GLU 25 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1hcpA25 GLU 25 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.10 1hcpA25 GLY 26 H 0.04 0.21 0.14 -0.55 8.43 8.27 1hcpA25 GLY 26 HA2 0.05 0.12 0.36 -0.51 4.01 4.03 1hcpA25 GLY 26 HA3 0.04 0.10 0.30 -0.51 4.01 3.94 1hcpA25 CYS 27 H 0.04 -0.13 -1.25 -0.55 8.50 6.61 1hcpA25 CYS 27 HA 0.03 0.11 0.42 -0.75 4.58 4.39 1hcpA25 CYS 27 HB2 -0.02 -0.04 -0.08 -0.04 2.97 2.80 1hcpA25 CYS 27 HB3 0.02 -0.04 -0.21 -0.04 2.97 2.69 1hcpA25 LYS 28 H 0.03 0.28 -0.10 -0.55 8.42 8.07 1hcpA25 LYS 28 HA -0.37 0.04 0.36 -0.75 4.32 3.60 1hcpA25 LYS 28 HB2 0.25 0.03 0.06 -0.04 1.87 2.17 1hcpA25 LYS 28 HB3 0.07 0.21 0.31 -0.04 1.79 2.33 1hcpA25 LYS 28 HG2 0.05 -0.10 -0.07 -0.04 1.46 1.31 1hcpA25 LYS 28 HG3 0.23 0.00 -0.31 -0.04 1.46 1.33 1hcpA25 LYS 28 HD2 -0.05 0.05 -0.04 -0.04 1.69 1.61 1hcpA25 LYS 28 HD3 -0.16 -0.08 -0.01 -0.04 1.68 1.39 1hcpA25 LYS 28 HE2 -0.09 0.01 -0.05 -0.04 2.99 2.83 1hcpA25 LYS 28 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.83 1hcpA25 ALA 29 H 0.06 0.36 -0.35 -0.55 8.40 7.92 1hcpA25 ALA 29 HA 0.07 0.10 0.40 -0.75 4.34 4.15 1hcpA25 ALA 29 HB3 0.05 0.02 -0.00 -0.04 1.41 1.43 1hcpA25 PHE 30 H 0.18 0.42 -0.16 -0.55 8.34 8.23 1hcpA25 PHE 30 HA 0.01 0.02 0.37 -0.75 4.62 4.28 1hcpA25 PHE 30 HB2 0.01 0.02 0.15 -0.04 3.15 3.30 1hcpA25 PHE 30 HB3 0.01 0.03 0.17 -0.04 3.06 3.23 1hcpA25 PHE 30 HD2 0.04 0.01 -0.23 -0.04 7.28 7.06 1hcpA25 PHE 30 HE2 0.05 -0.04 0.00 -0.04 7.38 7.35 1hcpA25 PHE 30 HZ 0.15 0.10 0.12 -0.04 7.32 7.65 1hcpA25 PHE 31 H 0.29 0.64 -0.30 -0.55 8.34 8.42 1hcpA25 PHE 31 HA 0.05 0.04 0.36 -0.75 4.62 4.31 1hcpA25 PHE 31 HB2 -0.08 -0.04 0.03 -0.04 3.15 3.02 1hcpA25 PHE 31 HB3 -0.34 0.13 0.07 -0.04 3.06 2.88 1hcpA25 PHE 31 HD2 -0.34 0.03 -0.08 -0.04 7.28 6.85 1hcpA25 PHE 31 HE2 -0.30 0.01 -0.16 -0.04 7.38 6.89 1hcpA25 PHE 31 HZ 0.27 -0.06 -0.02 -0.04 7.32 7.47 1hcpA25 LYS 32 H 0.03 0.42 -0.29 -0.55 8.42 8.03 1hcpA25 LYS 32 HA -0.07 -0.01 0.45 -0.75 4.32 3.94 1hcpA25 LYS 32 HB2 0.14 0.20 0.23 -0.04 1.87 2.39 1hcpA25 LYS 32 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 1hcpA25 LYS 32 HG2 0.18 -0.01 0.08 -0.04 1.46 1.67 1hcpA25 LYS 32 HG3 0.11 -0.03 0.02 -0.04 1.46 1.52 1hcpA25 LYS 32 HD2 0.00 -0.00 -0.12 -0.04 1.69 1.53 1hcpA25 LYS 32 HD3 -0.01 -0.02 0.10 -0.04 1.68 1.71 1hcpA25 LYS 32 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1hcpA25 LYS 32 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1hcpA25 ARG 33 H -0.10 0.61 -0.12 -0.55 8.46 8.29 1hcpA25 ARG 33 HA -0.08 0.07 0.54 -0.75 4.34 4.12 1hcpA25 ARG 33 HB2 -0.08 -0.05 0.07 -0.04 1.90 1.80 1hcpA25 ARG 33 HB3 -0.19 0.08 0.08 -0.04 1.80 1.73 1hcpA25 ARG 33 HG2 -0.10 -0.06 0.02 -0.04 1.67 1.49 1hcpA25 ARG 33 HG3 -0.14 0.02 -0.04 -0.04 1.67 1.48 1hcpA25 ARG 33 HD2 -0.06 0.03 0.19 -0.04 3.22 3.34 1hcpA25 ARG 33 HD3 -0.05 -0.01 0.07 -0.04 3.22 3.19 1hcpA25 SER 34 H -0.24 0.20 -0.57 -0.55 8.46 7.31 1hcpA25 SER 34 HA -0.00 0.13 0.81 -0.75 4.49 4.68 1hcpA25 SER 34 HB2 -0.26 0.06 0.09 -0.04 3.95 3.79 1hcpA25 SER 34 HB3 0.04 -0.05 0.11 -0.04 3.93 3.99 1hcpA25 ILE 35 H -0.30 0.31 -0.09 -0.55 8.25 7.62 1hcpA25 ILE 35 HA -0.32 -0.05 0.33 -0.75 4.18 3.39 1hcpA25 ILE 35 HB -0.12 -0.00 -0.04 -0.04 1.89 1.69 1hcpA25 ILE 35 HG12 -0.33 0.21 0.28 -0.04 1.49 1.60 1hcpA25 ILE 35 HG13 -0.16 -0.07 0.10 -0.04 1.21 1.04 1hcpA25 ILE 35 HG23 -0.04 -0.05 0.09 -0.04 0.93 0.89 1hcpA25 ILE 35 HD13 -1.29 -0.11 -0.12 -0.04 0.88 -0.68 1hcpA25 GLN 36 H -0.03 -0.07 -1.16 -0.55 8.47 6.67 1hcpA25 GLN 36 HA -0.00 -0.05 0.44 -0.75 4.36 3.99 1hcpA25 GLN 36 HB2 0.02 0.05 -0.08 -0.04 2.15 2.10 1hcpA25 GLN 36 HB3 0.02 -0.01 -0.11 -0.04 2.02 1.87 1hcpA25 GLN 36 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.28 1hcpA25 GLN 36 HG3 -0.02 -0.03 -0.11 -0.04 2.39 2.19 1hcpA25 GLN 36 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1hcpA25 GLN 36 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1hcpA25 GLY 37 H -0.02 0.01 0.11 -0.55 8.43 7.98 1hcpA25 GLY 37 HA2 0.00 0.19 0.64 -0.51 4.01 4.33 1hcpA25 GLY 37 HA3 -0.09 -0.06 0.36 -0.51 4.01 3.71 1hcpA25 HIS 38 H 0.06 0.04 0.11 -0.55 8.41 8.08 1hcpA25 HIS 38 HA -0.02 0.03 0.41 -0.75 4.63 4.30 1hcpA25 HIS 38 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.34 1hcpA25 HIS 38 HB3 -0.02 -0.02 0.19 -0.04 3.20 3.32 1hcpA25 HIS 38 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 1hcpA25 HIS 38 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 1hcpA25 ASN 39 H -0.13 0.26 0.32 -0.55 8.53 8.44 1hcpA25 ASN 39 HA 0.15 0.00 0.45 -0.75 4.76 4.61 1hcpA25 ASN 39 HB2 0.09 0.09 -0.58 -0.04 2.88 2.44 1hcpA25 ASN 39 HB3 0.10 0.05 -0.25 -0.04 2.79 2.64 1hcpA25 ASN 39 HD21 0.11 -0.04 0.03 -0.04 7.03 7.09 1hcpA25 ASN 39 HD22 0.12 0.04 -0.01 -0.04 7.74 7.84 1hcpA25 ASP 40 H 0.14 0.14 0.11 -0.55 8.40 8.24 1hcpA25 ASP 40 HA 0.09 0.07 0.67 -0.75 4.63 4.70 1hcpA25 ASP 40 HB2 0.04 0.04 0.05 -0.04 2.71 2.79 1hcpA25 ASP 40 HB3 0.05 -0.01 0.12 -0.04 2.70 2.83 1hcpA25 TYR 41 H 0.19 0.21 0.29 -0.55 8.29 8.43 1hcpA25 TYR 41 HA 0.03 0.15 0.79 -0.75 4.56 4.78 1hcpA25 TYR 41 HB2 0.04 0.14 0.03 -0.04 3.06 3.22 1hcpA25 TYR 41 HB3 0.06 -0.22 0.03 -0.04 2.98 2.81 1hcpA25 TYR 41 HD2 0.08 -0.12 -0.60 -0.04 7.15 6.47 1hcpA25 TYR 41 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 1hcpA25 MET 42 H 0.11 0.03 0.06 -0.55 8.47 8.12 1hcpA25 MET 42 HA 0.03 0.16 0.36 -0.75 4.52 4.31 1hcpA25 MET 42 HB2 0.07 -0.08 0.29 -0.04 2.15 2.40 1hcpA25 MET 42 HB3 0.06 -0.04 0.22 -0.04 2.03 2.23 1hcpA25 MET 42 HG2 0.02 -0.10 0.25 -0.04 2.63 2.76 1hcpA25 MET 42 HG3 0.02 0.00 0.23 -0.04 2.56 2.77 1hcpA25 MET 42 HE3 0.00 0.02 0.05 -0.04 2.10 2.13 1hcpA25 CYS 43 H 0.04 0.01 0.18 -0.55 8.50 8.18 1hcpA25 CYS 43 HA 0.02 0.12 0.40 -0.75 4.58 4.37 1hcpA25 CYS 43 HB2 0.02 -0.07 0.21 -0.04 2.97 3.09 1hcpA25 CYS 43 HB3 0.02 0.04 0.23 -0.04 2.97 3.22 1hcpA25 PRO 44 HA 0.03 0.15 0.49 -0.51 4.44 4.61 1hcpA25 PRO 44 HB2 0.02 -0.00 0.21 -0.04 2.28 2.46 1hcpA25 PRO 44 HB3 0.02 0.05 0.18 -0.04 2.02 2.24 1hcpA25 PRO 44 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1hcpA25 PRO 44 HG3 0.03 0.11 0.06 -0.04 2.03 2.19 1hcpA25 PRO 44 HD2 0.02 0.01 0.07 -0.04 3.68 3.75 1hcpA25 PRO 44 HD3 0.03 0.05 -0.37 -0.04 3.65 3.32 1hcpA25 ALA 45 H 0.02 0.04 -1.00 -0.55 8.40 6.91 1hcpA25 ALA 45 HA 0.01 0.20 0.65 -0.75 4.34 4.45 1hcpA25 ALA 45 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.20 1hcpA25 THR 46 H 0.02 -0.15 0.02 -0.55 8.28 7.63 1hcpA25 THR 46 HA 0.02 -0.11 0.36 -0.75 4.39 3.91 1hcpA25 THR 46 HB 0.02 0.17 -0.49 -0.04 4.32 3.98 1hcpA25 THR 46 HG23 0.01 -0.01 0.02 -0.04 1.22 1.21 1hcpA25 ASN 47 H 0.01 -0.05 0.01 -0.55 8.53 7.95 1hcpA25 ASN 47 HA 0.01 0.23 0.68 -0.75 4.76 4.93 1hcpA25 ASN 47 HB2 0.00 0.02 0.11 -0.04 2.88 2.97 1hcpA25 ASN 47 HB3 0.01 0.14 -0.28 -0.04 2.79 2.62 1hcpA25 ASN 47 HD21 0.00 0.03 -0.06 -0.04 7.03 6.97 1hcpA25 ASN 47 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.59 1hcpA25 GLN 48 H 0.01 -0.10 0.00 -0.55 8.47 7.83 1hcpA25 GLN 48 HA 0.00 0.10 0.49 -0.75 4.36 4.20 1hcpA25 GLN 48 HB2 0.00 0.23 -0.20 -0.04 2.15 2.14 1hcpA25 GLN 48 HB3 0.00 -0.09 0.06 -0.04 2.02 1.95 1hcpA25 GLN 48 HG2 -0.00 -0.03 -0.19 -0.04 2.40 2.15 1hcpA25 GLN 48 HG3 -0.00 0.06 0.08 -0.04 2.39 2.49 1hcpA25 GLN 48 HE21 0.00 0.06 -0.03 -0.04 6.97 6.96 1hcpA25 GLN 48 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1hcpA25 CYS 49 H -0.00 0.32 0.16 -0.55 8.50 8.44 1hcpA25 CYS 49 HA -0.00 0.11 0.55 -0.75 4.58 4.48 1hcpA25 CYS 49 HB2 -0.00 0.01 -0.14 -0.04 2.97 2.80 1hcpA25 CYS 49 HB3 -0.01 -0.08 0.17 -0.04 2.97 3.02 1hcpA25 THR 50 H -0.01 0.17 0.23 -0.55 8.28 8.12 1hcpA25 THR 50 HA -0.02 0.18 0.63 -0.75 4.39 4.43 1hcpA25 THR 50 HB -0.02 -0.07 -0.03 -0.04 4.32 4.16 1hcpA25 THR 50 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1hcpA25 ILE 51 H -0.03 0.31 0.09 -0.55 8.25 8.07 1hcpA25 ILE 51 HA -0.05 -0.02 0.73 -0.75 4.18 4.09 1hcpA25 ILE 51 HB -0.04 0.00 -0.10 -0.04 1.89 1.71 1hcpA25 ILE 51 HG12 -0.05 0.07 -0.24 -0.04 1.49 1.23 1hcpA25 ILE 51 HG13 -0.06 -0.03 -0.32 -0.04 1.21 0.77 1hcpA25 ILE 51 HG23 -0.07 0.03 -0.22 -0.04 0.93 0.63 1hcpA25 ILE 51 HD13 -0.11 0.05 0.02 -0.04 0.88 0.79 1hcpA25 ASP 52 H -0.05 -0.06 -0.05 -0.55 8.40 7.70 1hcpA25 ASP 52 HA -0.04 0.52 0.78 -0.75 4.63 5.14 1hcpA25 ASP 52 HB2 -0.03 0.11 -0.11 -0.04 2.71 2.64 1hcpA25 ASP 52 HB3 -0.02 -0.17 0.08 -0.04 2.70 2.54 1hcpA25 LYS 53 H -0.03 0.21 0.16 -0.55 8.42 8.21 1hcpA25 LYS 53 HA -0.03 -0.04 0.47 -0.75 4.32 3.97 1hcpA25 LYS 53 HB2 -0.01 0.22 -0.19 -0.04 1.87 1.85 1hcpA25 LYS 53 HB3 -0.01 0.03 -0.09 -0.04 1.79 1.69 1hcpA25 LYS 53 HG2 0.01 0.06 -0.05 -0.04 1.46 1.43 1hcpA25 LYS 53 HG3 0.00 0.06 -0.17 -0.04 1.46 1.30 1hcpA25 LYS 53 HD2 -0.01 -0.35 0.02 -0.04 1.69 1.31 1hcpA25 LYS 53 HD3 0.00 0.09 0.06 -0.04 1.68 1.79 1hcpA25 LYS 53 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 1hcpA25 LYS 53 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 1hcpA25 ASN 54 H -0.02 0.12 -0.02 -0.55 8.53 8.06 1hcpA25 ASN 54 HA -0.01 0.21 0.48 -0.75 4.76 4.69 1hcpA25 ASN 54 HB2 -0.02 0.31 0.06 -0.04 2.88 3.19 1hcpA25 ASN 54 HB3 -0.02 -0.56 0.09 -0.04 2.79 2.26 1hcpA25 ASN 54 HD21 -0.01 -0.11 0.04 -0.04 7.03 6.90 1hcpA25 ASN 54 HD22 -0.01 0.13 -0.01 -0.04 7.74 7.81 1hcpA25 ARG 55 H -0.02 -0.32 0.21 -0.55 8.46 7.78 1hcpA25 ARG 55 HA 0.01 0.21 0.68 -0.75 4.34 4.48 1hcpA25 ARG 55 HB2 0.00 0.02 -0.24 -0.04 1.90 1.64 1hcpA25 ARG 55 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 1hcpA25 ARG 55 HG2 0.01 0.07 0.13 -0.04 1.67 1.84 1hcpA25 ARG 55 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1hcpA25 ARG 55 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 1hcpA25 ARG 55 HD3 0.02 -0.04 0.20 -0.04 3.22 3.36 1hcpA25 ARG 56 H -0.02 -0.28 0.16 -0.55 8.46 7.78 1hcpA25 ARG 56 HA 0.01 0.21 0.57 -0.75 4.34 4.38 1hcpA25 ARG 56 HB2 0.02 0.02 -0.04 -0.04 1.90 1.87 1hcpA25 ARG 56 HB3 0.14 0.07 0.13 -0.04 1.80 2.09 1hcpA25 ARG 56 HG2 0.07 0.20 -0.11 -0.04 1.67 1.80 1hcpA25 ARG 56 HG3 0.03 -0.15 -0.52 -0.04 1.67 0.98 1hcpA25 ARG 56 HD2 0.04 0.04 -0.05 -0.04 3.22 3.21 1hcpA25 ARG 56 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.16 1hcpA25 LYS 57 H -0.06 -0.12 -0.02 -0.55 8.42 7.66 1hcpA25 LYS 57 HA -0.09 -0.06 0.14 -0.75 4.32 3.56 1hcpA25 LYS 57 HB2 -0.34 0.28 0.10 -0.04 1.87 1.88 1hcpA25 LYS 57 HB3 -0.18 0.00 -0.01 -0.04 1.79 1.57 1hcpA25 LYS 57 HG2 -0.25 -0.00 -0.69 -0.04 1.46 0.48 1hcpA25 LYS 57 HG3 -0.25 0.04 -0.21 -0.04 1.46 0.99 1hcpA25 LYS 57 HD2 -0.08 0.15 -0.21 -0.04 1.69 1.50 1hcpA25 LYS 57 HD3 -0.07 -0.20 -0.14 -0.04 1.68 1.22 1hcpA25 LYS 57 HE2 -0.07 -0.01 -0.20 -0.04 2.99 2.67 1hcpA25 LYS 57 HE3 -0.03 0.02 -0.15 -0.04 2.99 2.80 1hcpA25 SER 58 H -0.05 -0.14 -0.11 -0.55 8.46 7.61 1hcpA25 SER 58 HA -0.03 0.02 0.28 -0.75 4.49 4.02 1hcpA25 SER 58 HB2 -0.03 0.02 0.03 -0.04 3.95 3.93 1hcpA25 SER 58 HB3 -0.04 0.12 -0.04 -0.04 3.93 3.93 1hcpA25 CYS 59 H -0.04 0.18 0.30 -0.55 8.50 8.39 1hcpA25 CYS 59 HA -0.00 0.00 0.67 -0.75 4.58 4.49 1hcpA25 CYS 59 HB2 -0.01 0.06 0.26 -0.04 2.97 3.25 1hcpA25 CYS 59 HB3 -0.02 0.10 0.28 -0.04 2.97 3.28 1hcpA25 GLN 60 H 0.02 0.15 0.32 -0.55 8.47 8.41 1hcpA25 GLN 60 HA -0.11 0.26 0.53 -0.75 4.36 4.28 1hcpA25 GLN 60 HB2 0.06 -0.13 0.19 -0.04 2.15 2.24 1hcpA25 GLN 60 HB3 0.33 0.08 0.11 -0.04 2.02 2.49 1hcpA25 GLN 60 HG2 0.14 0.17 0.03 -0.04 2.40 2.69 1hcpA25 GLN 60 HG3 0.04 0.02 0.12 -0.04 2.39 2.53 1hcpA25 GLN 60 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1hcpA25 GLN 60 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1hcpA25 ALA 61 H 0.10 -0.03 -0.06 -0.55 8.40 7.86 1hcpA25 ALA 61 HA 0.38 0.23 0.54 -0.75 4.34 4.73 1hcpA25 ALA 61 HB3 0.14 0.01 -0.15 -0.04 1.41 1.37 1hcpA25 CYS 62 H 0.04 0.00 -0.13 -0.55 8.50 7.86 1hcpA25 CYS 62 HA 0.03 0.14 0.36 -0.75 4.58 4.36 1hcpA25 CYS 62 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.94 1hcpA25 CYS 62 HB3 -0.01 0.08 -0.12 -0.04 2.97 2.87 1hcpA25 ARG 63 H -0.04 0.22 -0.52 -0.55 8.46 7.56 1hcpA25 ARG 63 HA -0.13 0.00 0.31 -0.75 4.34 3.77 1hcpA25 ARG 63 HB2 -0.31 0.18 0.13 -0.04 1.90 1.87 1hcpA25 ARG 63 HB3 -0.39 0.05 0.15 -0.04 1.80 1.57 1hcpA25 ARG 63 HG2 -0.97 0.00 -0.10 -0.04 1.67 0.56 1hcpA25 ARG 63 HG3 -0.56 0.04 -0.34 -0.04 1.67 0.77 1hcpA25 ARG 63 HD2 -0.19 -0.02 -0.06 -0.04 3.22 2.91 1hcpA25 ARG 63 HD3 -0.22 -0.01 -0.04 -0.04 3.22 2.90 1hcpA25 LEU 64 H 0.13 0.50 -0.14 -0.55 8.37 8.31 1hcpA25 LEU 64 HA 0.16 0.01 0.33 -0.75 4.35 4.09 1hcpA25 LEU 64 HB2 0.52 0.07 0.17 -0.04 1.64 2.36 1hcpA25 LEU 64 HB3 0.13 -0.01 0.22 -0.04 1.64 1.94 1hcpA25 LEU 64 HG -0.27 -0.07 -0.29 -0.04 1.64 0.97 1hcpA25 LEU 64 HD13 -0.15 0.05 -0.10 -0.04 0.93 0.68 1hcpA25 LEU 64 HD23 -0.54 0.03 0.04 -0.04 0.89 0.38 1hcpA25 ARG 65 H 0.06 0.63 -0.08 -0.55 8.46 8.52 1hcpA25 ARG 65 HA 0.18 0.02 0.33 -0.75 4.34 4.12 1hcpA25 ARG 65 HB2 0.07 0.04 0.08 -0.04 1.90 2.05 1hcpA25 ARG 65 HB3 0.04 -0.00 0.04 -0.04 1.80 1.84 1hcpA25 ARG 65 HG2 0.10 -0.02 0.04 -0.04 1.67 1.75 1hcpA25 ARG 65 HG3 0.06 0.00 -0.04 -0.04 1.67 1.65 1hcpA25 ARG 65 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.08 1hcpA25 ARG 65 HD3 0.03 0.05 -0.46 -0.04 3.22 2.80 1hcpA25 LYS 66 H -0.02 0.57 -0.57 -0.55 8.42 7.84 1hcpA25 LYS 66 HA -0.01 0.02 0.48 -0.75 4.32 4.06 1hcpA25 LYS 66 HB2 -0.07 0.16 0.21 -0.04 1.87 2.13 1hcpA25 LYS 66 HB3 -0.06 -0.14 -0.05 -0.04 1.79 1.49 1hcpA25 LYS 66 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1hcpA25 LYS 66 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.45 1hcpA25 LYS 66 HD2 -0.05 -0.08 -0.22 -0.04 1.69 1.30 1hcpA25 LYS 66 HD3 -0.04 -0.03 -0.14 -0.04 1.68 1.43 1hcpA25 LYS 66 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1hcpA25 LYS 66 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 1hcpA25 CYS 67 H -0.12 0.64 -0.08 -0.55 8.50 8.39 1hcpA25 CYS 67 HA -0.33 -0.10 0.35 -0.75 4.58 3.75 1hcpA25 CYS 67 HB2 -0.29 0.17 0.16 -0.04 2.97 2.96 1hcpA25 CYS 67 HB3 -1.19 -0.11 0.01 -0.04 2.97 1.64 1hcpA25 TYR 68 H -0.14 0.62 -0.17 -0.55 8.29 8.05 1hcpA25 TYR 68 HA 0.04 -0.07 0.57 -0.75 4.56 4.35 1hcpA25 TYR 68 HB2 0.04 0.13 0.07 -0.04 3.06 3.26 1hcpA25 TYR 68 HB3 0.06 -0.03 0.03 -0.04 2.98 3.00 1hcpA25 TYR 68 HD2 0.20 -0.08 -0.05 -0.04 7.15 7.17 1hcpA25 TYR 68 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1hcpA25 GLU 69 H 0.05 0.39 -0.40 -0.55 8.60 8.10 1hcpA25 GLU 69 HA 0.05 0.02 0.42 -0.75 4.29 4.03 1hcpA25 GLU 69 HB2 0.03 0.10 0.17 -0.04 2.09 2.36 1hcpA25 GLU 69 HB3 -0.01 0.08 0.10 -0.04 1.99 2.13 1hcpA25 GLU 69 HG2 0.01 0.01 -0.03 -0.04 2.34 2.30 1hcpA25 GLU 69 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1hcpA25 VAL 70 H -0.05 0.48 -0.34 -0.55 8.24 7.77 1hcpA25 VAL 70 HA -0.03 0.00 0.30 -0.75 4.13 3.65 1hcpA25 VAL 70 HB -0.18 0.24 0.05 -0.04 2.12 2.20 1hcpA25 VAL 70 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.63 1hcpA25 VAL 70 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.75 1hcpA25 GLY 71 H 0.01 0.18 -0.95 -0.55 8.43 7.12 1hcpA25 GLY 71 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 1hcpA25 GLY 71 HA3 0.02 0.08 0.48 -0.51 4.01 4.09 1hcpA25 MET 72 H 0.02 0.05 0.01 -0.55 8.47 8.00 1hcpA25 MET 72 HA 0.01 0.28 0.69 -0.75 4.52 4.75 1hcpA25 MET 72 HB2 0.14 -0.11 -0.15 -0.04 2.15 1.99 1hcpA25 MET 72 HB3 0.01 0.19 0.01 -0.04 2.03 2.21 1hcpA25 MET 72 HG2 -0.25 -0.06 -0.10 -0.04 2.63 2.18 1hcpA25 MET 72 HG3 -0.23 0.07 0.11 -0.04 2.56 2.47 1hcpA25 MET 72 HE3 -0.56 -0.03 -0.07 -0.04 2.10 1.41 1hcpA25 MET 73 H 0.27 0.02 0.03 -0.55 8.47 8.25 1hcpA25 MET 73 HA 0.39 -0.04 0.40 -0.75 4.52 4.52 1hcpA25 MET 73 HB2 0.10 0.29 0.03 -0.04 2.15 2.53 1hcpA25 MET 73 HB3 0.11 -0.07 0.03 -0.04 2.03 2.06 1hcpA25 MET 73 HG2 0.07 0.02 -0.09 -0.04 2.63 2.59 1hcpA25 MET 73 HG3 0.16 -0.01 -0.01 -0.04 2.56 2.66 1hcpA25 MET 73 HE3 0.05 0.02 -0.04 -0.04 2.10 2.09 1hcpA25 LYS 74 H 0.29 0.13 0.08 -0.55 8.42 8.36 1hcpA25 LYS 74 HA 0.30 0.03 0.27 -0.75 4.32 4.17 1hcpA25 LYS 74 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1hcpA25 LYS 74 HB3 0.05 0.02 -0.00 -0.04 1.79 1.81 1hcpA25 LYS 74 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.38 1hcpA25 LYS 74 HG3 0.07 -0.00 0.07 -0.04 1.46 1.55 1hcpA25 LYS 74 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.60 1hcpA25 LYS 74 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1hcpA25 LYS 74 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 1hcpA25 LYS 74 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1hcpA25 GLY 75 H 0.07 -0.09 -0.80 -0.55 8.43 7.07 1hcpA25 GLY 75 HA2 0.02 0.00 0.11 -0.51 4.01 3.63 1hcpA25 GLY 75 HA3 -0.01 0.16 0.28 -0.51 4.01 3.93